Crystallography Open Database

Information card for entry 1574361

Preview

Coordinates	1574361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H104 N6 O14
Calculated formula	C118 H104 N6 O14
Title of publication	Series of Geländer oligomers with orthogonal rungs
Authors of publication	D'Addio, Adriano; Kroonen, Camiel C. E.; Fuhr, Olaf; Fenske, Dieter; Häussinger, Daniel; Mayor, Marcel
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	18
Pages of publication	8092 - 8098
a	14.7673 ± 0.0005 Å
b	16.6167 ± 0.0007 Å
c	20.5716 ± 0.0008 Å
α	71.702 ± 0.003°
β	89.043 ± 0.003°
γ	88.782 ± 0.003°
Cell volume	4791.3 ± 0.3 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1119
Residual factor for significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.2404
Weighted residual factors for all reflections included in the refinement	0.2587
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300642 (current)	2025-07-06	cif/ Updating files of 1574361 Original log message: Adding full bibliography for 1574361.cif.	1574361.cif
299215	2025-04-09	cif/ Adding structures of 1574361 via cif-deposit CGI script.	1574361.cif